(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate

C48H83NO6 — CID 177352888

IUPAC(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
InChIInChI=1S/C48H83NO6/c1-5-7-9-11-14-21-39(22-15-12-10-8-6-2)54-46(53)24-20-35-49(34-18-19-36-50)33-17-13-16-23-45(52)55-40-29-31-47(3)38(37-40)25-26-41-42-27-28-44(51)48(42,4)32-30-43(41)47/h25,39-43,50H,5-24,26-37H2,1-4H3
InChIKeyNJXATBZLIDUYQZ-UHFFFAOYSA-N
MW770.19 g/mol
LogP11.48
Rot. Bonds28

About (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate

(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate (PubChem CID 177352888) has the molecular formula C48H83NO6 and a molecular weight of 770.19 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate.

Molecular Properties

Compound Name(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate
PubChem CID177352888
Molecular FormulaC48H83NO6
Molecular Weight770.19 g/mol
Exact Mass769.62
IUPAC Name(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
InChIInChI=1S/C48H83NO6/c1-5-7-9-11-14-21-39(22-15-12-10-8-6-2)54-46(53)24-20-35-49(34-18-19-36-50)33-17-13-16-23-45(52)55-40-29-31-47(3)38(37-40)25-26-41-42-27-28-44(51)48(42,4)32-30-43(41)47/h25,39-43,50H,5-24,26-37H2,1-4H3
InChIKeyNJXATBZLIDUYQZ-UHFFFAOYSA-N
XLogP11.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.19
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 7-[[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790542
[(3R,8R,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 11893678
[(3R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 124897796
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 57034374
heptadecan-9-yl 7-[[6-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790547
heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790558
heptadecan-9-yl 7-[2-(dimethylamino)ethyl-[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]amino]heptanoate
CID 170790507
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6-decylhexadecyl(4-hydroxybutyl)amino]hexanoate
CID 177220080
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[7,7-dioctoxyheptyl(4-hydroxybutyl)amino]hexanoate
CID 177220096
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[6,6-di(undecoxy)hexyl-(4-hydroxybutyl)amino]hexanoate
CID 177220045
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] undec-10-enoate
CID 57331931

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate?
The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate (CID 177352888) is (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate.
What is the SMILES notation for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate?
The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCCO)CCCCCC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1.
What is the InChIKey of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate?
The InChIKey is NJXATBZLIDUYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H83NO6/c1-5-7-9-11-14-21-39(22-15-12-10-8-6-2)54-46(53)24-20-35-49(34-18-19-36-50)33-17-13-16-23-45(52)55-40-29-31-47(3)38(37-40)25-26-41-42-27-28-44(51)48(42,4)32-30-43(41)47/h25,39-43,50H,5-24,26-37H2,1-4H3.
What are the key properties of (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate?
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate has a molecular weight of 770.19 g/mol, XLogP of 11.48, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 6-[4-hydroxybutyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate is sourced from PubChem (CID 177352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).